1-[4-[4-amino-6,7-bis(hydroxymethyl)quinazolin-2-yl]piperazin-1-yl]-2-(4-phenylmethoxyphenyl)ethanone

C29H31N5O4 — CID 154596921

IUPAC1-[4-[4-amino-6,7-bis(hydroxymethyl)quinazolin-2-yl]piperazin-1-yl]-2-(4-phenylmethoxyphenyl)ethanone
SMILESNc1nc(N2CCN(C(=O)Cc3ccc(OCc4ccccc4)cc3)CC2)nc2cc(CO)c(CO)cc12
InChIInChI=1S/C29H31N5O4/c30-28-25-15-22(17-35)23(18-36)16-26(25)31-29(32-28)34-12-10-33(11-13-34)27(37)14-20-6-8-24(9-7-20)38-19-21-4-2-1-3-5-21/h1-9,15-16,35-36H,10-14,17-19H2,(H2,30,31,32)
InChIKeyURBUJPOKZCGHMT-UHFFFAOYSA-N
MW513.60 g/mol
LogP2.67
Rot. Bonds8

About 1-[4-[4-amino-6,7-bis(hydroxymethyl)quinazolin-2-yl]piperazin-1-yl]-2-(4-phenylmethoxyphenyl)ethanone

1-[4-[4-amino-6,7-bis(hydroxymethyl)quinazolin-2-yl]piperazin-1-yl]-2-(4-phenylmethoxyphenyl)ethanone (PubChem CID 154596921) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is 1-[4-[4-amino-6,7-bis(hydroxymethyl)quinazolin-2-yl]piperazin-1-yl]-2-(4-phenylmethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-[4-amino-6,7-bis(hydroxymethyl)quinazolin-2-yl]piperazin-1-yl]-2-(4-phenylmethoxyphenyl)ethanone
PubChem CID154596921
Molecular FormulaC29H31N5O4
Molecular Weight513.60 g/mol
Exact Mass513.24
IUPAC Name1-[4-[4-amino-6,7-bis(hydroxymethyl)quinazolin-2-yl]piperazin-1-yl]-2-(4-phenylmethoxyphenyl)ethanone
SMILESNc1nc(N2CCN(C(=O)Cc3ccc(OCc4ccccc4)cc3)CC2)nc2cc(CO)c(CO)cc12
InChIInChI=1S/C29H31N5O4/c30-28-25-15-22(17-35)23(18-36)16-26(25)31-29(32-28)34-12-10-33(11-13-34)27(37)14-20-6-8-24(9-7-20)38-19-21-4-2-1-3-5-21/h1-9,15-16,35-36H,10-14,17-19H2,(H2,30,31,32)
InChIKeyURBUJPOKZCGHMT-UHFFFAOYSA-N
XLogP2.67
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[4-[4-amino-6,7-bis(hydroxymethyl)quinazolin-2-yl]piperazin-1-yl]-2-(4-phenylmethoxyphenyl)ethanone with MolForge

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Related Compounds

[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]-(4-phenylmethoxyphenyl)methanone
CID 13053562
benzyl N-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-oxopropyl]carbamate;hydrochloride
CID 67630058
2-(4-ethoxyphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17249493
1-[4-(4-ethoxyphenyl)piperazin-1-yl]-2-phenylethanone
CID 113077436
1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 37132776
1-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-phenylethanone
CID 695003
1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone
CID 108545578
4-(2-phenylacetyl)piperazine-1-carboxamide
CID 21469263
1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one
CID 90876902
2-chloro-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone
CID 58117978
1-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone
CID 121035141
2-(4-ethoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 52892178

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-6,7-bis(hydroxymethyl)quinazolin-2-yl]piperazin-1-yl]-2-(4-phenylmethoxyphenyl)ethanone?
The IUPAC name of 1-[4-[4-amino-6,7-bis(hydroxymethyl)quinazolin-2-yl]piperazin-1-yl]-2-(4-phenylmethoxyphenyl)ethanone (CID 154596921) is 1-[4-[4-amino-6,7-bis(hydroxymethyl)quinazolin-2-yl]piperazin-1-yl]-2-(4-phenylmethoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-[4-amino-6,7-bis(hydroxymethyl)quinazolin-2-yl]piperazin-1-yl]-2-(4-phenylmethoxyphenyl)ethanone?
The canonical SMILES for 1-[4-[4-amino-6,7-bis(hydroxymethyl)quinazolin-2-yl]piperazin-1-yl]-2-(4-phenylmethoxyphenyl)ethanone is Nc1nc(N2CCN(C(=O)Cc3ccc(OCc4ccccc4)cc3)CC2)nc2cc(CO)c(CO)cc12.
What is the InChIKey of 1-[4-[4-amino-6,7-bis(hydroxymethyl)quinazolin-2-yl]piperazin-1-yl]-2-(4-phenylmethoxyphenyl)ethanone?
The InChIKey is URBUJPOKZCGHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4/c30-28-25-15-22(17-35)23(18-36)16-26(25)31-29(32-28)34-12-10-33(11-13-34)27(37)14-20-6-8-24(9-7-20)38-19-21-4-2-1-3-5-21/h1-9,15-16,35-36H,10-14,17-19H2,(H2,30,31,32).
What are the key properties of 1-[4-[4-amino-6,7-bis(hydroxymethyl)quinazolin-2-yl]piperazin-1-yl]-2-(4-phenylmethoxyphenyl)ethanone?
1-[4-[4-amino-6,7-bis(hydroxymethyl)quinazolin-2-yl]piperazin-1-yl]-2-(4-phenylmethoxyphenyl)ethanone has a molecular weight of 513.60 g/mol, XLogP of 2.67, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-6,7-bis(hydroxymethyl)quinazolin-2-yl]piperazin-1-yl]-2-(4-phenylmethoxyphenyl)ethanone is sourced from PubChem (CID 154596921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).